Page 113 - Read Online
P. 113
Niu et al. J. Mater. Inf. 2025, 5, 45 https://dx.doi.org/10.20517/jmi.2025.22 Page 15 of 15
23. Moret, M.; Friedrich, L.; Grisoni, F.; Merk, D.; Schneider, G. Generative molecular design in low data regimes. Nat. Mach. Intell.
2020, 2, 171-80. DOI
24. Sumita, M.; Terayama, K.; Suzuki, N.; et al. De novo creation of a naked eye-detectable fluorescent molecule based on quantum
chemical computation and machine learning. Sci. Adv. 2022, 8, eabj3906. DOI PubMed PMC
25. Joung, J. F.; Han, M.; Jeong, M.; Park, S. Experimental database of optical properties of organic compounds. Sci. Data. 2020, 7, 295.
DOI PubMed PMC
26. Gong, J.; Gong, W.; Wu, B.; et al. ASBase: the universal database for aggregate science. Aggregate 2023, 4, e263. DOI
27. Li, P.; Wang, Z.; Li, W.; Yuan, J.; Chen, R. Design of thermally activated delayed fluorescence materials with high intersystem
crossing efficiencies by machine learning-assisted virtual screening. J. Phys. Chem. Lett. 2022, 13, 9910-8. DOI
28. Kim, H.; Lee, K.; Kim, J. H.; Kim, W. Y. Deep learning-based chemical similarity for accelerated organic light-emitting diode
materials discovery. J. Chem. Inf. Model. 2024, 64, 677-89. DOI
29. Blaskovits, J. T.; Laplaza, R.; Vela, S.; Corminboeuf, C. Data-driven discovery of organic electronic materials enabled by hybrid top-
down/bottom-up design. Adv. Mater. 2024, 36, e2305602. DOI PubMed
30. Zdrazil, B.; Felix, E.; Hunter, F.; et al. The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data
types and time periods. Nucleic. Acids. Res. 2024, 52, D1180-92. DOI PubMed PMC
31. Guo, J.; Sun, M.; Zhao, X.; et al. General graph neural network-based model to accurately predict cocrystal density and insight from
data quality and feature representation. J. Chem. Inf. Model. 2023, 63, 1143-56. DOI
32. Medina-Franco, J. L.; Martínez-Mayorga, K.; Bender, A.; Scior, T. Scaffold diversity analysis of compound data sets using an entropy-
based measure. QSAR. Comb. Sci. 2009, 28, 1551-60. DOI
33. Niu, Y.; Li, W.; Peng, Q.; et al. MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting
the luminescent properties and mobility of organic functional materials. Mol. Phys. 2018, 116, 1078-90. DOI
34. Park, Y.; Lee, J.; Jung, D. H.; et al. An aromatic imine group enhances the EL efficiency and carrier transport properties of highly
efficient blue emitter for OLEDs. J. Mater. Chem. 2010, 20, 5930. DOI
35. Kotaka, H.; Konishi, G.; Mizuno, K. Synthesis and photoluminescence properties of π-extended fluorene derivatives: the first example
of a fluorescent solvatochromic nitro-group-containing dye with a high fluorescence quantum yield. Tetrahedron. Lett. 2010, 51, 181-
4. DOI
36. Liu, X.; Liang, F.; Ding, L.; et al. The study on two kinds of spiro systems for improving the performance of host materials in blue
phosphorescent organic light-emitting diodes. J. Mater. Chem. C. 2015, 3, 9053-6. DOI

